N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C25H34N4O2 — CID 158648744

IUPACN-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn(C)c2c1CC(CCCCN1CCCC1=O)CC2
InChIInChI=1S/C25H34N4O2/c1-27(18-20-10-4-3-5-11-20)25(31)24-21-17-19(13-14-22(21)28(2)26-24)9-6-7-15-29-16-8-12-23(29)30/h3-5,10-11,19H,6-9,12-18H2,1-2H3
InChIKeyVWHIEYFBRRECKW-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.59
Rot. Bonds8

About N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 158648744) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID158648744
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn(C)c2c1CC(CCCCN1CCCC1=O)CC2
InChIInChI=1S/C25H34N4O2/c1-27(18-20-10-4-3-5-11-20)25(31)24-21-17-19(13-14-22(21)28(2)26-24)9-6-7-15-29-16-8-12-23(29)30/h3-5,10-11,19H,6-9,12-18H2,1-2H3
InChIKeyVWHIEYFBRRECKW-UHFFFAOYSA-N
XLogP3.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
N-benzyl-5-(dimethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162365
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837
N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 159739256
N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143065
(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26224065
N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160857
(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51633358
N-benzyl-N,1-dimethyl-5-(3-morpholin-4-ylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163436
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 158648744) is N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(Cc1ccccc1)C(=O)c1nn(C)c2c1CC(CCCCN1CCCC1=O)CC2.
What is the InChIKey of N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is VWHIEYFBRRECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-27(18-20-10-4-3-5-11-20)25(31)24-21-17-19(13-14-22(21)28(2)26-24)9-6-7-15-29-16-8-12-23(29)30/h3-5,10-11,19H,6-9,12-18H2,1-2H3.
What are the key properties of N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 158648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).